Name: Name:2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
Brand: Angene
SKU: AG019M4S
Rating: 90 (10 reviews)

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

CAS No.:

303019-48-9

Catalog Number:

AG019M4S

Molecular Formula:

C13H16N4

Molecular Weight:

228.2929

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Purity

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Product Description

Catalog Number:

AG019M4S

Chemical Name:

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

CAS Number:

303019-48-9

Molecular Formula:

C13H16N4

Molecular Weight:

228.2929

MDL Number:

MFCD02251853

IUPAC Name:

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

InChI:

InChI=1S/C13H16N4/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9,14H2

InChI Key:

VFBYIWGNEQPFKZ-UHFFFAOYSA-N

SMILES:

Nc1ccccc1c1nnc2n1CCCCC2

Properties

Complexity:

258

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

228.137g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

228.299g/mol

Monoisotopic Mass:

228.137g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

56.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501